Chemical Components in the PDB

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3DS : Summary

Code

3DS

One-letter code

X

Molecule name

(4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid

Synonyms

3-dehydroshikimate

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid
OpenEye OEToolkits 1.7.6 (4S,5R)-4,5-bis(oxidanyl)-3-oxidanylidene-cyclohexene-1-carboxylic acid

Formula

C7 H8 O5

Formal charge

0

Molecular weight

172.135 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C=C(C(=O)O)CC(O)C1O
SMILES CACTVS 3.370 O[CH]1CC(=CC(=O)[CH]1O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C1C(C(C(=O)C=C1C(=O)O)O)O
Canonical SMILES CACTVS 3.370 O[C@@H]1CC(=CC(=O)[C@H]1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O

IUPAC InChI

InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1

IUPAC InChI key

SLWWJZMPHJJOPH-PHDIDXHHSA-N
3DS

wwPDB Information

Atom count

20 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-05-27

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned